3,7-Dihydroxy-3,4,5,6-tetramethyl-2-benzofuran-1-one
| Internal ID | 472bb006-979a-4020-915e-bb3241005dd3 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 3,7-dihydroxy-3,4,5,6-tetramethyl-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-5-6(2)9-8(10(13)7(5)3)11(14)16-12(9,4)15/h13,15H,1-4H3 |
| InChI Key | RKKMWSKMQXWDAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.6267 | 62.67% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7391 | 73.91% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8744 | 87.44% |
| P-glycoprotein inhibitior | - | 0.9026 | 90.26% |
| P-glycoprotein substrate | - | 0.9514 | 95.14% |
| CYP3A4 substrate | + | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.8608 | 86.08% |
| CYP2C9 inhibition | - | 0.8054 | 80.54% |
| CYP2C19 inhibition | - | 0.8741 | 87.41% |
| CYP2D6 inhibition | - | 0.9597 | 95.97% |
| CYP1A2 inhibition | + | 0.7082 | 70.82% |
| CYP2C8 inhibition | - | 0.8523 | 85.23% |
| CYP inhibitory promiscuity | - | 0.7629 | 76.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5376 | 53.76% |
| Eye corrosion | - | 0.9325 | 93.25% |
| Eye irritation | + | 0.7981 | 79.81% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7458 | 74.58% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6834 | 68.34% |
| skin sensitisation | - | 0.7741 | 77.41% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7016 | 70.16% |
| Acute Oral Toxicity (c) | III | 0.4114 | 41.14% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6252 | 62.52% |
| Thyroid receptor binding | - | 0.6541 | 65.41% |
| Glucocorticoid receptor binding | - | 0.6941 | 69.41% |
| Aromatase binding | - | 0.5551 | 55.51% |
| PPAR gamma | - | 0.7408 | 74.08% |
| Honey bee toxicity | - | 0.9747 | 97.47% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.45% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.99% | 91.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.62% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.07% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.20% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12315414 |
| LOTUS | LTS0275506 |
| wikiData | Q105238472 |